CID 61271851

1-butyl-5-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CCCCN1C(=C(C=N1)C(=O)O)C
InChI
InChI=1S/C9H14N2O2/c1-3-4-5-11-7(2)8(6-10-11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKey
ABGVZDVGKJGKSV-UHFFFAOYSA-N
Compound name
1-butyl-5-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

182.10553 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.11281 139.9
[M+Na]+ 205.09475 148.7
[M-H]- 181.09825 139.9
[M+NH4]+ 200.13935 158.7
[M+K]+ 221.06869 146.8
[M+H-H2O]+ 165.10279 133.3
[M+HCOO]- 227.10373 160.8
[M+CH3COO]- 241.11938 180.4
[M+Na-2H]- 203.08020 142.6
[M]+ 182.10498 142.0
[M]- 182.10608 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe